GENERAL INFO
| Title: | TSa56enol_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61755 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C36H34N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1802.71504725 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1802.7150472 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.2553 | -4.0364 | 0.4513 | 7.4582 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -246.3744 | -222.1944 | -226.2533 | -12.9657 | -17.4933 | 17.9345 |
Report data
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